(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C18H20N2O9 — CID 78323334

IUPAC(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(OCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H20N2O9/c21-13-5-6-14(22)19(13)9-11-1-3-12(4-2-11)17(25)27-10-28-18(26)29-20-15(23)7-8-16(20)24/h5-6,11-12H,1-4,7-10H2
InChIKeyUALBEVBSFVGFCG-UHFFFAOYSA-N
MW408.36 g/mol
LogP0.44
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 78323334) has the molecular formula C18H20N2O9 and a molecular weight of 408.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID78323334
Molecular FormulaC18H20N2O9
Molecular Weight408.36 g/mol
Exact Mass408.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C(OCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)CCC1=O
InChIInChI=1S/C18H20N2O9/c21-13-5-6-14(22)19(13)9-11-1-3-12(4-2-11)17(25)27-10-28-18(26)29-20-15(23)7-8-16(20)24/h5-6,11-12H,1-4,7-10H2
InChIKeyUALBEVBSFVGFCG-UHFFFAOYSA-N
XLogP0.44
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 78323334) is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=C(OCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is UALBEVBSFVGFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O9/c21-13-5-6-14(22)19(13)9-11-1-3-12(4-2-11)17(25)27-10-28-18(26)29-20-15(23)7-8-16(20)24/h5-6,11-12H,1-4,7-10H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 408.36 g/mol, XLogP of 0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 78323334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).